tert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate

C26H33NO4 — CID 176655898

IUPACtert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate
SMILESCc1cc(OC2CCC(CCC=O)CC2)ccc1-c1ncccc1C(=O)OC(C)(C)C
InChIInChI=1S/C26H33NO4/c1-18-17-21(30-20-11-9-19(10-12-20)7-6-16-28)13-14-22(18)24-23(8-5-15-27-24)25(29)31-26(2,3)4/h5,8,13-17,19-20H,6-7,9-12H2,1-4H3
InChIKeyIMAJREOIOJCUAH-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.93
Rot. Bonds7

About tert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate

tert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate (PubChem CID 176655898) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is tert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate
PubChem CID176655898
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Nametert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate
SMILESCc1cc(OC2CCC(CCC=O)CC2)ccc1-c1ncccc1C(=O)OC(C)(C)C
InChIInChI=1S/C26H33NO4/c1-18-17-21(30-20-11-9-19(10-12-20)7-6-16-28)13-14-22(18)24-23(8-5-15-27-24)25(29)31-26(2,3)4/h5,8,13-17,19-20H,6-7,9-12H2,1-4H3
InChIKeyIMAJREOIOJCUAH-UHFFFAOYSA-N
XLogP5.93
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate (CID 176655898) is tert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate is Cc1cc(OC2CCC(CCC=O)CC2)ccc1-c1ncccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate?
The InChIKey is IMAJREOIOJCUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-18-17-21(30-20-11-9-19(10-12-20)7-6-16-28)13-14-22(18)24-23(8-5-15-27-24)25(29)31-26(2,3)4/h5,8,13-17,19-20H,6-7,9-12H2,1-4H3.
What are the key properties of tert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate?
tert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate has a molecular weight of 423.55 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-methyl-4-[4-(3-oxopropyl)cyclohexyl]oxyphenyl]pyridine-3-carboxylate is sourced from PubChem (CID 176655898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).